Mrv1572004221605442D          

 28 31  0  0  0  0            999 V2000
    9.7092   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  2  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 18 14  2  0  0  0  0
 19  6  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  2  0  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 21  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019448

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC2=C(O1)C=C(C=C2)S(=O)CCN1CCC(CC2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)

> <INCHI_KEY>
FCBQJNCAKZSIAH-UHFFFAOYSA-N

> <FORMULA>
C21H23FN2O3S

> <MOLECULAR_WEIGHT>
402.48

> <EXACT_MASS>
402.141341946

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.277935591955526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethanesulfinyl)-1,3-benzoxazol-2-ol

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
2.8643359016387495

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.95473507482085

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.66281537040175

> <JCHEM_PKA_STRONGEST_BASIC>
8.280725224346083

> <JCHEM_POLAR_SURFACE_AREA>
66.57

> <JCHEM_REFRACTIVITY>
108.24359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
besonprodil

> <JCHEM_VEBER_RULE>
0

> <NAME>
Besonprodil

> <CAS>
253450-09-8

$$$$